ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C12H11ClN4O3S — CID 23545937

IUPACethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(Cl)cc(C=O)n2)nc1C
InChIInChI=1S/C12H11ClN4O3S/c1-3-20-10(19)9-6(2)14-12(21-9)17-11-15-7(5-18)4-8(13)16-11/h4-5H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyOKRVYQXNMLVEEY-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23545937) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23545937
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Nameethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(Cl)cc(C=O)n2)nc1C
InChIInChI=1S/C12H11ClN4O3S/c1-3-20-10(19)9-6(2)14-12(21-9)17-11-15-7(5-18)4-8(13)16-11/h4-5H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyOKRVYQXNMLVEEY-UHFFFAOYSA-N
XLogP2.63
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545950
ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59732122
ethyl 2-[[4,6-dichloro-5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59732129
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16653208
ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142196719
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088381
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088271
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23545937) is ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(Cl)cc(C=O)n2)nc1C.
What is the InChIKey of ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OKRVYQXNMLVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-3-20-10(19)9-6(2)14-12(21-9)17-11-15-7(5-18)4-8(13)16-11/h4-5H,3H2,1-2H3,(H,14,15,16,17).
What are the key properties of ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 326.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23545937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).